ID: ALA2206280

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O

Molecular Weight: 352.87

Molecule Type: Small molecule

Representations

Synonyms (1): [11C](R)-PK-11195
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1/i3-1

Standard InChI Key:  RAVIZVQZGXBOQO-NIQXDKTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 352.87

Molecular Weight (Monoisotopic): 352.1342

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.88

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.09

References

1. Kumata K, Yui J, Hatori A, Fujinaga M, Yanamoto K, Yamasaki T, Kawamura K, Wakizaka H, Nengaki N, Yoshida Y, Ogawa M, Fukumura T, Zhang MR..  (2011)  Synthesis and evaluation of novel carbon-11 labeled oxopurine analogues for positron emission tomography imaging of translocator protein (18 kDa) in peripheral organs.,  54  (17): [PMID:21790126] [10.1021/jm200516a]

2. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A..  (2021)  Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria.,  64  (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379]

Source

Source(1):

• Scientific Literature